[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone

C21H25N5O3 — CID 124611573

IUPAC[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
SMILESCOc1ccc(Cn2ncc3cc(C(=O)N4CC[C@H](CN)C4)cnc32)c(OC)c1
InChIInChI=1S/C21H25N5O3/c1-28-18-4-3-15(19(8-18)29-2)13-26-20-16(11-24-26)7-17(10-23-20)21(27)25-6-5-14(9-22)12-25/h3-4,7-8,10-11,14H,5-6,9,12-13,22H2,1-2H3/t14-/m1/s1
InChIKeyPMJXEMZQMSNEJJ-CQSZACIVSA-N
MW395.46 g/mol
LogP1.92
Rot. Bonds6

About [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone (PubChem CID 124611573) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
PubChem CID124611573
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
SMILESCOc1ccc(Cn2ncc3cc(C(=O)N4CC[C@H](CN)C4)cnc32)c(OC)c1
InChIInChI=1S/C21H25N5O3/c1-28-18-4-3-15(19(8-18)29-2)13-26-20-16(11-24-26)7-17(10-23-20)21(27)25-6-5-14(9-22)12-25/h3-4,7-8,10-11,14H,5-6,9,12-13,22H2,1-2H3/t14-/m1/s1
InChIKeyPMJXEMZQMSNEJJ-CQSZACIVSA-N
XLogP1.92
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862511
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
CID 55634917
N,1-bis[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632444
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46410868
N-(1-amino-2-methylpropan-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 119523052
N-(3-amino-2-methylpropyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119998253
[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(7-methyl-2,3-dihydroindol-1-yl)methanone
CID 112835749
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
N-(4-chloro-2,5-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46409802
1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 124613648
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-methoxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55724733
2-[[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carbonyl]-ethylamino]acetic acid
CID 120519814

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone?
The IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone (CID 124611573) is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone.
What is the SMILES notation for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone?
The canonical SMILES for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone is COc1ccc(Cn2ncc3cc(C(=O)N4CC[C@H](CN)C4)cnc32)c(OC)c1.
What is the InChIKey of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone?
The InChIKey is PMJXEMZQMSNEJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-28-18-4-3-15(19(8-18)29-2)13-26-20-16(11-24-26)7-17(10-23-20)21(27)25-6-5-14(9-22)12-25/h3-4,7-8,10-11,14H,5-6,9,12-13,22H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone?
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone has a molecular weight of 395.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone is sourced from PubChem (CID 124611573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).